FMO DATABASE

FMODB ID: 6YZ6Z

Calculation Name: 4LWO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LWO

Chain ID: B

ChEMBL ID:

UniProt ID: Q57U70

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5156400.77171
FMO2-HF: Nuclear repulsion	5022106.257056
FMO2-HF: Total energy	-134294.514654
FMO2-MP2: Total energy	-134687.228691

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)

Summations of interaction energy for fragment #1(B:26:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
91.773	98.828	2.394	-4.311	-5.139	0.041

Interaction energy analysis for fragmet #1(B:26:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.864 / q_NPA : -0.948

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	28	ALA	0	-0.045	-0.011	3.658	-10.361	-7.722	0.001	-1.354	-1.286	0.006
4	B	29	VAL	0	0.079	0.026	3.514	-5.948	-5.376	0.005	-0.131	-0.446	0.000
5	B	30	HIS	0	0.041	0.025	3.862	-7.275	-6.942	0.001	-0.078	-0.257	0.000
6	B	31	ARG	1	0.811	0.895	7.010	-25.136	-25.136	0.000	0.000	0.000	0.000
7	B	32	LEU	0	0.040	0.017	8.286	-2.541	-2.541	0.000	0.000	0.000	0.000
8	B	33	MET	0	-0.020	0.003	9.766	-1.792	-1.792	0.000	0.000	0.000	0.000
9	B	34	LEU	0	-0.015	-0.041	10.553	-1.672	-1.672	0.000	0.000	0.000	0.000
10	B	35	GLU	-1	-0.898	-0.925	12.734	19.114	19.114	0.000	0.000	0.000	0.000
11	B	36	ASP	-1	-0.818	-0.894	14.609	14.748	14.748	0.000	0.000	0.000	0.000
12	B	37	ALA	0	-0.003	-0.021	16.276	-0.115	-0.115	0.000	0.000	0.000	0.000
13	B	38	GLN	0	-0.006	-0.003	19.477	-0.744	-0.744	0.000	0.000	0.000	0.000
14	B	39	ARG	1	0.819	0.900	12.009	-19.833	-19.833	0.000	0.000	0.000	0.000
15	B	40	MET	0	-0.012	0.018	15.732	-0.082	-0.082	0.000	0.000	0.000	0.000
16	B	41	SER	0	-0.036	-0.034	17.991	-0.560	-0.560	0.000	0.000	0.000	0.000
17	B	42	PHE	0	-0.041	-0.002	19.576	-0.493	-0.493	0.000	0.000	0.000	0.000
18	B	43	TYR	0	0.044	-0.001	16.624	-0.540	-0.540	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.924	0.978	19.984	-13.586	-13.586	0.000	0.000	0.000	0.000
20	B	45	LYS	1	0.929	0.963	21.745	-11.229	-11.229	0.000	0.000	0.000	0.000
21	B	46	SER	0	-0.016	-0.005	22.716	-0.545	-0.545	0.000	0.000	0.000	0.000
22	B	47	ILE	0	-0.039	-0.027	19.280	-0.289	-0.289	0.000	0.000	0.000	0.000
23	B	48	GLU	-1	-0.995	-1.001	23.852	11.192	11.192	0.000	0.000	0.000	0.000
24	B	49	GLN	0	-0.032	-0.008	26.859	-0.192	-0.192	0.000	0.000	0.000	0.000
25	B	50	SER	0	-0.030	-0.034	26.733	-0.463	-0.463	0.000	0.000	0.000	0.000
26	B	51	ALA	0	-0.013	-0.004	28.638	-0.082	-0.082	0.000	0.000	0.000	0.000
27	B	52	SER	0	-0.066	-0.040	28.370	-0.357	-0.357	0.000	0.000	0.000	0.000
28	B	53	ILE	0	0.002	-0.002	23.714	0.245	0.245	0.000	0.000	0.000	0.000
29	B	54	GLU	-1	-0.877	-0.932	27.477	9.651	9.651	0.000	0.000	0.000	0.000
30	B	55	GLY	0	-0.052	-0.029	29.918	-0.283	-0.283	0.000	0.000	0.000	0.000
31	B	56	LYS	1	0.843	0.918	28.476	-9.687	-9.687	0.000	0.000	0.000	0.000
32	B	57	VAL	0	-0.024	-0.007	24.257	0.275	0.275	0.000	0.000	0.000	0.000
33	B	58	VAL	0	0.045	0.030	20.489	-0.219	-0.219	0.000	0.000	0.000	0.000
34	B	59	VAL	0	-0.008	0.000	18.382	0.292	0.292	0.000	0.000	0.000	0.000
35	B	60	ASP	-1	-0.791	-0.877	14.591	19.792	19.792	0.000	0.000	0.000	0.000
36	B	61	VAL	0	-0.013	-0.022	14.205	0.928	0.928	0.000	0.000	0.000	0.000
37	B	62	GLY	0	0.001	0.008	10.241	-0.148	-0.148	0.000	0.000	0.000	0.000
38	B	63	SER	0	0.013	-0.002	10.194	1.367	1.367	0.000	0.000	0.000	0.000
39	B	64	GLY	0	0.058	0.032	6.675	-0.836	-0.836	0.000	0.000	0.000	0.000
40	B	65	THR	0	-0.019	-0.021	7.588	0.638	0.638	0.000	0.000	0.000	0.000
41	B	66	GLY	0	0.022	0.012	9.042	-1.370	-1.370	0.000	0.000	0.000	0.000
42	B	67	ILE	0	-0.011	-0.012	12.259	-1.835	-1.835	0.000	0.000	0.000	0.000
43	B	68	LEU	0	0.010	0.005	14.129	-1.538	-1.538	0.000	0.000	0.000	0.000
44	B	69	SER	0	0.022	-0.031	15.445	-1.277	-1.277	0.000	0.000	0.000	0.000
45	B	70	MET	0	-0.035	-0.012	13.354	-1.347	-1.347	0.000	0.000	0.000	0.000
46	B	71	TRP	0	-0.030	-0.025	17.901	-0.897	-0.897	0.000	0.000	0.000	0.000
47	B	72	ALA	0	0.055	0.032	20.011	-0.772	-0.772	0.000	0.000	0.000	0.000
48	B	73	ALA	0	-0.026	-0.020	21.150	-0.688	-0.688	0.000	0.000	0.000	0.000
49	B	74	ARG	1	0.932	0.969	22.004	-13.685	-13.685	0.000	0.000	0.000	0.000
50	B	75	ALA	0	-0.015	0.007	24.296	-0.496	-0.496	0.000	0.000	0.000	0.000
51	B	76	GLY	0	0.047	0.024	26.278	-0.400	-0.400	0.000	0.000	0.000	0.000
52	B	77	ALA	0	0.012	0.035	24.361	-0.353	-0.353	0.000	0.000	0.000	0.000
53	B	78	LYS	1	0.775	0.879	26.468	-10.642	-10.642	0.000	0.000	0.000	0.000
54	B	79	HIS	0	-0.050	-0.022	22.688	0.418	0.418	0.000	0.000	0.000	0.000
55	B	80	VAL	0	0.063	0.041	18.661	-0.221	-0.221	0.000	0.000	0.000	0.000
56	B	81	PHE	0	-0.058	-0.023	19.175	0.049	0.049	0.000	0.000	0.000	0.000
57	B	82	SER	0	0.024	0.003	13.491	0.217	0.217	0.000	0.000	0.000	0.000
58	B	83	ILE	0	-0.016	-0.012	13.548	0.300	0.300	0.000	0.000	0.000	0.000
59	B	84	GLU	-1	-0.785	-0.856	6.950	41.281	41.281	0.000	0.000	0.000	0.000
60	B	85	ALA	0	0.018	0.006	9.190	-0.033	-0.033	0.000	0.000	0.000	0.000
61	B	86	SER	0	-0.058	-0.044	3.431	2.134	3.115	0.036	-0.464	-0.552	0.004
62	B	87	SER	0	0.015	-0.005	2.111	-20.695	-19.015	2.302	-2.020	-1.962	0.030
63	B	88	LEU	0	0.028	0.002	3.092	-8.906	-8.046	0.050	-0.261	-0.650	0.001
64	B	89	SER	0	-0.009	0.007	5.323	-7.271	-7.281	-0.001	-0.003	0.014	0.000
65	B	90	GLU	-1	-0.930	-0.970	8.288	21.609	21.609	0.000	0.000	0.000	0.000
66	B	91	PHE	0	-0.023	-0.018	6.201	-3.030	-3.030	0.000	0.000	0.000	0.000
67	B	92	GLN	0	-0.034	0.000	9.130	-4.936	-4.936	0.000	0.000	0.000	0.000
68	B	93	ILE	0	-0.009	-0.007	10.612	-2.445	-2.445	0.000	0.000	0.000	0.000
69	B	94	GLY	0	0.018	0.020	12.766	-1.595	-1.595	0.000	0.000	0.000	0.000
70	B	95	VAL	0	0.032	0.021	11.062	-1.148	-1.148	0.000	0.000	0.000	0.000
71	B	96	VAL	0	-0.021	-0.012	13.992	-1.312	-1.312	0.000	0.000	0.000	0.000
72	B	97	GLU	-1	-0.896	-0.905	16.310	13.311	13.311	0.000	0.000	0.000	0.000
73	B	98	ASP	-1	-0.933	-0.964	15.552	17.227	17.227	0.000	0.000	0.000	0.000
74	B	99	ASN	0	-0.166	-0.085	16.741	-1.102	-1.102	0.000	0.000	0.000	0.000
75	B	100	ASP	-1	-0.927	-0.957	19.911	12.124	12.124	0.000	0.000	0.000	0.000
76	B	101	LEU	0	-0.027	-0.029	19.089	-0.514	-0.514	0.000	0.000	0.000	0.000
77	B	102	SER	0	0.011	-0.042	20.082	0.314	0.314	0.000	0.000	0.000	0.000
78	B	103	THR	0	-0.088	-0.039	21.072	0.044	0.044	0.000	0.000	0.000	0.000
79	B	104	LYS	1	0.833	0.908	22.320	-12.093	-12.093	0.000	0.000	0.000	0.000
80	B	105	ILE	0	0.016	0.014	16.606	-0.031	-0.031	0.000	0.000	0.000	0.000
81	B	106	THR	0	-0.016	-0.012	18.619	-0.170	-0.170	0.000	0.000	0.000	0.000
82	B	107	VAL	0	0.019	0.013	11.986	-0.182	-0.182	0.000	0.000	0.000	0.000
83	B	108	LEU	0	-0.095	-0.049	14.976	-0.677	-0.677	0.000	0.000	0.000	0.000
84	B	109	GLY	0	0.059	0.032	11.102	0.912	0.912	0.000	0.000	0.000	0.000
85	B	110	ASP	-1	-0.848	-0.927	11.815	20.935	20.935	0.000	0.000	0.000	0.000
86	B	111	THR	0	0.010	0.004	11.703	0.363	0.363	0.000	0.000	0.000	0.000
87	B	112	VAL	0	0.026	0.007	13.813	-1.298	-1.298	0.000	0.000	0.000	0.000
88	B	113	GLU	-1	-0.787	-0.876	16.016	18.071	18.071	0.000	0.000	0.000	0.000
89	B	114	ASN	0	-0.047	-0.024	15.067	-1.939	-1.939	0.000	0.000	0.000	0.000
90	B	115	ILE	0	-0.031	-0.015	15.946	-1.180	-1.180	0.000	0.000	0.000	0.000
91	B	116	ILE	0	-0.042	-0.016	19.544	-0.946	-0.946	0.000	0.000	0.000	0.000
92	B	117	ALA	0	-0.016	0.002	21.522	-0.818	-0.818	0.000	0.000	0.000	0.000
93	B	118	GLY	0	-0.026	0.001	22.227	-0.565	-0.565	0.000	0.000	0.000	0.000
94	B	119	GLY	0	0.011	0.005	23.832	-0.662	-0.662	0.000	0.000	0.000	0.000
95	B	120	VAL	0	0.065	0.021	26.246	0.199	0.199	0.000	0.000	0.000	0.000
96	B	121	ALA	0	-0.012	-0.004	28.311	0.037	0.037	0.000	0.000	0.000	0.000
97	B	122	ASN	0	0.007	-0.013	25.914	-0.256	-0.256	0.000	0.000	0.000	0.000
98	B	123	PHE	0	-0.012	0.021	20.748	0.083	0.083	0.000	0.000	0.000	0.000
99	B	124	VAL	0	0.030	0.003	25.584	0.005	0.005	0.000	0.000	0.000	0.000
100	B	125	ASN	0	-0.058	-0.038	28.807	-0.380	-0.380	0.000	0.000	0.000	0.000
101	B	126	ARG	1	0.905	0.949	21.377	-14.052	-14.052	0.000	0.000	0.000	0.000
102	B	127	HIS	0	0.088	0.046	21.080	-0.325	-0.325	0.000	0.000	0.000	0.000
103	B	128	LYS	1	0.986	1.010	26.146	-9.839	-9.839	0.000	0.000	0.000	0.000
104	B	129	ALA	0	-0.010	-0.017	29.310	-0.178	-0.178	0.000	0.000	0.000	0.000
105	B	130	LYS	1	0.872	0.934	22.062	-14.145	-14.145	0.000	0.000	0.000	0.000
106	B	131	LEU	0	0.046	0.049	26.215	-0.102	-0.102	0.000	0.000	0.000	0.000
107	B	132	GLY	0	-0.060	-0.033	28.952	-0.246	-0.246	0.000	0.000	0.000	0.000
108	B	133	LYS	1	0.938	0.943	32.567	-8.137	-8.137	0.000	0.000	0.000	0.000
109	B	134	CYS	0	-0.059	-0.011	30.697	-0.291	-0.291	0.000	0.000	0.000	0.000
110	B	135	GLY	0	0.045	0.036	29.498	-0.068	-0.068	0.000	0.000	0.000	0.000
111	B	136	VAL	0	-0.044	-0.033	23.759	0.102	0.102	0.000	0.000	0.000	0.000
112	B	137	ALA	0	0.011	0.012	26.778	-0.282	-0.282	0.000	0.000	0.000	0.000
113	B	138	VAL	0	0.019	0.012	22.880	-0.167	-0.167	0.000	0.000	0.000	0.000
114	B	139	LEU	0	-0.031	-0.020	18.849	0.387	0.387	0.000	0.000	0.000	0.000
115	B	140	LEU	0	-0.001	-0.001	17.865	-0.271	-0.271	0.000	0.000	0.000	0.000
116	B	141	SER	0	0.031	-0.006	14.327	0.704	0.704	0.000	0.000	0.000	0.000
117	B	142	GLU	-1	-0.776	-0.856	12.392	19.185	19.185	0.000	0.000	0.000	0.000
118	B	143	TRP	0	0.045	0.013	12.531	1.380	1.380	0.000	0.000	0.000	0.000
119	B	144	MET	0	-0.021	0.006	14.397	0.256	0.256	0.000	0.000	0.000	0.000
120	B	145	GLY	0	0.074	0.045	13.696	1.319	1.319	0.000	0.000	0.000	0.000
121	B	146	PHE	0	-0.026	-0.015	11.871	-1.034	-1.034	0.000	0.000	0.000	0.000
122	B	147	TYR	0	0.017	-0.026	16.493	-0.404	-0.404	0.000	0.000	0.000	0.000
123	B	148	LEU	0	-0.011	0.011	18.622	-0.442	-0.442	0.000	0.000	0.000	0.000
124	B	149	PHE	0	0.011	-0.003	18.698	0.224	0.224	0.000	0.000	0.000	0.000
125	B	150	HIS	0	0.005	0.019	15.384	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	151	GLU	-1	-0.921	-0.970	11.506	21.748	21.748	0.000	0.000	0.000	0.000
127	B	152	GLY	0	0.048	0.041	11.968	1.507	1.507	0.000	0.000	0.000	0.000
128	B	153	MET	0	-0.086	-0.056	11.728	0.699	0.699	0.000	0.000	0.000	0.000
129	B	154	LEU	0	0.033	0.014	14.549	-0.328	-0.328	0.000	0.000	0.000	0.000
130	B	155	PRO	0	0.045	0.022	17.334	-0.415	-0.415	0.000	0.000	0.000	0.000
131	B	156	SER	0	-0.027	-0.030	15.338	-0.287	-0.287	0.000	0.000	0.000	0.000
132	B	157	VAL	0	-0.002	0.005	15.998	-0.294	-0.294	0.000	0.000	0.000	0.000
133	B	158	ILE	0	-0.020	-0.001	18.429	-0.648	-0.648	0.000	0.000	0.000	0.000
134	B	159	ARG	1	0.764	0.834	18.492	-16.150	-16.150	0.000	0.000	0.000	0.000
135	B	160	ALA	0	-0.001	-0.001	18.613	-0.420	-0.420	0.000	0.000	0.000	0.000
136	B	161	ARG	1	0.798	0.884	20.778	-12.468	-12.468	0.000	0.000	0.000	0.000
137	B	162	ASN	0	0.001	-0.011	23.479	-0.612	-0.612	0.000	0.000	0.000	0.000
138	B	163	PHE	0	0.038	0.033	23.022	-0.447	-0.447	0.000	0.000	0.000	0.000
139	B	164	PHE	0	0.008	-0.022	19.950	-0.376	-0.376	0.000	0.000	0.000	0.000
140	B	165	GLN	0	0.030	0.016	25.507	-0.477	-0.477	0.000	0.000	0.000	0.000
141	B	166	ASP	-1	-0.873	-0.926	28.405	10.329	10.329	0.000	0.000	0.000	0.000
142	B	167	VAL	0	-0.094	-0.066	25.914	-0.364	-0.364	0.000	0.000	0.000	0.000
143	B	168	ASN	0	-0.007	-0.002	28.841	-0.109	-0.109	0.000	0.000	0.000	0.000
144	B	169	ALA	0	0.048	0.039	30.903	-0.362	-0.362	0.000	0.000	0.000	0.000
145	B	170	ALA	0	-0.048	-0.014	32.363	-0.328	-0.328	0.000	0.000	0.000	0.000
146	B	171	LEU	0	-0.105	-0.052	30.034	-0.203	-0.203	0.000	0.000	0.000	0.000
147	B	172	GLY	0	-0.042	-0.016	34.382	-0.193	-0.193	0.000	0.000	0.000	0.000
148	B	173	VAL	0	-0.076	-0.041	32.137	-0.214	-0.214	0.000	0.000	0.000	0.000
149	B	174	LEU	0	0.010	-0.017	33.879	0.132	0.132	0.000	0.000	0.000	0.000
150	B	175	GLN	0	-0.040	-0.003	32.441	-0.228	-0.228	0.000	0.000	0.000	0.000
151	B	176	PRO	0	0.001	-0.001	30.991	0.245	0.245	0.000	0.000	0.000	0.000
152	B	177	ILE	0	-0.043	-0.011	24.552	-0.022	-0.022	0.000	0.000	0.000	0.000
153	B	178	GLU	-1	-0.765	-0.836	26.236	10.982	10.982	0.000	0.000	0.000	0.000
154	B	179	MET	0	-0.050	-0.010	21.454	0.459	0.459	0.000	0.000	0.000	0.000
155	B	180	ILE	0	-0.003	0.022	21.294	-0.381	-0.381	0.000	0.000	0.000	0.000
156	B	181	PRO	0	0.004	-0.022	19.352	0.688	0.688	0.000	0.000	0.000	0.000
157	B	182	GLU	-1	-0.864	-0.933	22.335	10.566	10.566	0.000	0.000	0.000	0.000
158	B	183	ARG	1	0.810	0.891	25.297	-10.135	-10.135	0.000	0.000	0.000	0.000
159	B	184	ALA	0	0.015	0.002	22.863	0.445	0.445	0.000	0.000	0.000	0.000
160	B	185	THR	0	-0.016	-0.003	24.790	-0.289	-0.289	0.000	0.000	0.000	0.000
161	B	186	VAL	0	0.005	0.010	23.662	0.392	0.392	0.000	0.000	0.000	0.000
162	B	187	PHE	0	0.009	-0.012	25.889	-0.507	-0.507	0.000	0.000	0.000	0.000
163	B	188	VAL	0	0.000	-0.002	27.048	0.295	0.295	0.000	0.000	0.000	0.000
164	B	189	ALA	0	0.044	0.020	29.521	-0.313	-0.313	0.000	0.000	0.000	0.000
165	B	190	PRO	0	-0.003	0.024	31.121	0.217	0.217	0.000	0.000	0.000	0.000
166	B	191	ILE	0	0.004	-0.018	28.981	0.022	0.022	0.000	0.000	0.000	0.000
167	B	192	THR	0	0.027	0.010	33.076	-0.179	-0.179	0.000	0.000	0.000	0.000
168	B	193	CYS	0	-0.002	-0.021	31.404	0.284	0.284	0.000	0.000	0.000	0.000
169	B	194	LYS	1	0.868	0.930	32.887	-7.491	-7.491	0.000	0.000	0.000	0.000
170	B	195	PRO	0	0.055	0.021	33.144	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	196	TYR	0	0.061	0.025	25.689	0.161	0.161	0.000	0.000	0.000	0.000
172	B	197	TYR	0	-0.033	-0.010	30.988	-0.067	-0.067	0.000	0.000	0.000	0.000
173	B	198	VAL	0	-0.017	-0.024	33.020	0.005	0.005	0.000	0.000	0.000	0.000
174	B	199	GLN	0	-0.030	-0.017	30.733	-0.129	-0.129	0.000	0.000	0.000	0.000
175	B	200	ARG	1	0.836	0.922	22.159	-11.846	-11.846	0.000	0.000	0.000	0.000
176	B	201	TYR	0	0.009	0.011	26.989	0.062	0.062	0.000	0.000	0.000	0.000
177	B	202	LYS	1	0.912	0.960	32.293	-7.570	-7.570	0.000	0.000	0.000	0.000
178	B	203	ASN	0	-0.007	-0.031	34.404	-0.348	-0.348	0.000	0.000	0.000	0.000
179	B	204	PHE	0	-0.028	0.009	32.057	-0.127	-0.127	0.000	0.000	0.000	0.000
180	B	205	TRP	0	-0.014	-0.017	31.698	-0.299	-0.299	0.000	0.000	0.000	0.000
181	B	206	ARG	1	0.801	0.895	36.445	-7.221	-7.221	0.000	0.000	0.000	0.000
182	B	207	ASP	-1	-0.850	-0.923	39.175	6.777	6.777	0.000	0.000	0.000	0.000
183	B	208	VAL	0	0.002	0.006	37.185	0.189	0.189	0.000	0.000	0.000	0.000
184	B	209	ASP	-1	-0.936	-0.967	39.751	6.960	6.960	0.000	0.000	0.000	0.000
185	B	210	GLY	0	0.003	0.005	42.319	-0.155	-0.155	0.000	0.000	0.000	0.000
186	B	211	LEU	0	-0.078	-0.036	42.348	-0.162	-0.162	0.000	0.000	0.000	0.000
187	B	212	ASP	-1	-0.806	-0.886	42.170	7.222	7.222	0.000	0.000	0.000	0.000
188	B	213	PHE	0	-0.036	-0.020	37.553	-0.019	-0.019	0.000	0.000	0.000	0.000
189	B	214	SER	0	0.042	0.004	38.326	0.217	0.217	0.000	0.000	0.000	0.000
190	B	215	ARG	1	0.878	0.928	38.416	-6.865	-6.865	0.000	0.000	0.000	0.000
191	B	216	TYR	0	0.009	0.006	35.188	0.046	0.046	0.000	0.000	0.000	0.000
192	B	217	GLY	0	0.096	0.045	33.851	0.220	0.220	0.000	0.000	0.000	0.000
193	B	218	ARG	1	0.861	0.929	33.849	-7.200	-7.200	0.000	0.000	0.000	0.000
194	B	219	ILE	0	-0.025	-0.002	33.532	0.080	0.080	0.000	0.000	0.000	0.000
195	B	220	GLU	-1	-0.843	-0.924	28.238	10.186	10.186	0.000	0.000	0.000	0.000
196	B	221	TYR	0	-0.012	-0.004	29.819	0.373	0.373	0.000	0.000	0.000	0.000
197	B	222	GLU	-1	-0.886	-0.961	30.800	8.571	8.571	0.000	0.000	0.000	0.000
198	B	223	VAL	0	-0.073	-0.032	28.974	0.080	0.080	0.000	0.000	0.000	0.000
199	B	224	TYR	0	-0.004	-0.005	22.618	0.317	0.317	0.000	0.000	0.000	0.000
200	B	225	LEU	0	-0.050	-0.020	26.337	0.316	0.316	0.000	0.000	0.000	0.000
201	B	226	GLU	-1	-0.857	-0.931	25.146	11.231	11.231	0.000	0.000	0.000	0.000
202	B	227	GLN	0	-0.080	-0.033	27.304	-0.292	-0.292	0.000	0.000	0.000	0.000
203	B	228	ALA	0	-0.008	0.013	24.949	-0.208	-0.208	0.000	0.000	0.000	0.000
204	B	229	SER	0	-0.029	-0.030	23.076	0.291	0.291	0.000	0.000	0.000	0.000
205	B	230	PRO	0	-0.032	0.002	21.368	-0.116	-0.116	0.000	0.000	0.000	0.000
206	B	231	LEU	0	0.028	0.018	21.625	0.456	0.456	0.000	0.000	0.000	0.000
207	B	232	VAL	0	0.002	0.000	16.261	-0.186	-0.186	0.000	0.000	0.000	0.000
208	B	233	GLU	-1	-0.788	-0.901	19.020	13.676	13.676	0.000	0.000	0.000	0.000
209	B	234	CYM	-1	-0.841	-0.839	20.177	13.592	13.592	0.000	0.000	0.000	0.000
210	B	235	LEU	0	-0.027	-0.015	22.199	-0.414	-0.414	0.000	0.000	0.000	0.000
211	B	236	PRO	0	-0.001	-0.010	25.895	-0.019	-0.019	0.000	0.000	0.000	0.000
212	B	237	PRO	0	0.060	0.019	28.241	-0.180	-0.180	0.000	0.000	0.000	0.000
213	B	238	LEU	0	0.002	0.012	30.415	-0.144	-0.144	0.000	0.000	0.000	0.000
214	B	239	CYS	0	-0.066	-0.030	30.299	-0.182	-0.182	0.000	0.000	0.000	0.000
215	B	240	LEU	0	-0.015	0.007	29.717	-0.044	-0.044	0.000	0.000	0.000	0.000
216	B	241	LEU	0	0.004	0.002	33.137	-0.231	-0.231	0.000	0.000	0.000	0.000
217	B	242	HIS	0	0.030	-0.011	34.955	-0.080	-0.080	0.000	0.000	0.000	0.000
218	B	243	GLU	-1	-0.868	-0.911	33.841	8.637	8.637	0.000	0.000	0.000	0.000
219	B	244	GLY	0	-0.014	-0.001	31.472	0.320	0.320	0.000	0.000	0.000	0.000
220	B	245	LEU	0	-0.054	-0.023	32.220	-0.196	-0.196	0.000	0.000	0.000	0.000
221	B	246	SER	0	-0.053	-0.044	30.640	0.349	0.349	0.000	0.000	0.000	0.000
222	B	247	LEU	0	-0.012	0.001	28.248	-0.260	-0.260	0.000	0.000	0.000	0.000
223	B	248	ILE	0	0.036	0.008	26.631	-0.137	-0.137	0.000	0.000	0.000	0.000
224	B	249	GLU	-1	-0.772	-0.842	28.212	9.776	9.776	0.000	0.000	0.000	0.000
225	B	250	LEU	0	-0.040	-0.013	23.638	-0.117	-0.117	0.000	0.000	0.000	0.000
226	B	251	ASN	0	0.031	0.011	27.375	0.276	0.276	0.000	0.000	0.000	0.000
227	B	252	LEU	0	0.056	0.010	21.559	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	253	SER	0	-0.013	0.013	25.177	0.175	0.175	0.000	0.000	0.000	0.000
229	B	254	THR	0	-0.042	-0.040	27.565	0.050	0.050	0.000	0.000	0.000	0.000
230	B	255	VAL	0	-0.021	0.022	24.695	-0.164	-0.164	0.000	0.000	0.000	0.000
231	B	256	GLN	0	0.091	0.046	26.476	0.700	0.700	0.000	0.000	0.000	0.000
232	B	257	GLU	-1	-0.740	-0.858	23.049	13.903	13.903	0.000	0.000	0.000	0.000
233	B	258	GLU	-1	-0.898	-0.956	25.727	10.808	10.808	0.000	0.000	0.000	0.000
234	B	259	VAL	0	-0.039	-0.025	27.337	-0.180	-0.180	0.000	0.000	0.000	0.000
235	B	260	LEU	0	0.001	0.001	21.931	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	261	THR	0	-0.042	0.002	25.026	0.199	0.199	0.000	0.000	0.000	0.000
237	B	262	SER	0	0.003	-0.006	26.936	0.073	0.073	0.000	0.000	0.000	0.000
238	B	263	LEU	0	-0.012	0.018	24.469	-0.278	-0.278	0.000	0.000	0.000	0.000
239	B	264	HIS	0	-0.019	-0.009	28.595	-0.040	-0.040	0.000	0.000	0.000	0.000
240	B	265	ASN	0	-0.001	-0.003	31.412	-0.366	-0.366	0.000	0.000	0.000	0.000
241	B	266	THR	0	-0.014	-0.011	33.994	0.016	0.016	0.000	0.000	0.000	0.000
242	B	267	VAL	0	-0.024	0.003	33.800	-0.078	-0.078	0.000	0.000	0.000	0.000
243	B	268	HIS	0	0.000	-0.015	36.763	-0.058	-0.058	0.000	0.000	0.000	0.000
244	B	269	PHE	0	-0.011	-0.015	33.294	0.012	0.012	0.000	0.000	0.000	0.000
245	B	270	ASP	-1	-0.819	-0.917	39.389	6.644	6.644	0.000	0.000	0.000	0.000
246	B	271	LEU	0	-0.034	-0.034	39.008	0.087	0.087	0.000	0.000	0.000	0.000
247	B	272	LYS	1	0.843	0.944	42.436	-6.282	-6.282	0.000	0.000	0.000	0.000
248	B	273	GLU	-1	-0.934	-0.972	44.330	6.338	6.338	0.000	0.000	0.000	0.000
249	B	274	SER	0	-0.062	-0.008	39.126	0.143	0.143	0.000	0.000	0.000	0.000
250	B	275	ALA	0	0.037	-0.004	39.888	-0.085	-0.085	0.000	0.000	0.000	0.000
251	B	276	GLU	-1	-0.863	-0.943	34.955	8.190	8.190	0.000	0.000	0.000	0.000
252	B	277	PHE	0	0.011	0.019	38.323	0.031	0.031	0.000	0.000	0.000	0.000
253	B	278	GLN	0	0.025	0.012	40.621	-0.192	-0.192	0.000	0.000	0.000	0.000
254	B	279	GLN	0	-0.052	-0.010	38.648	-0.226	-0.226	0.000	0.000	0.000	0.000
255	B	280	HIS	0	-0.001	0.003	36.298	-0.204	-0.204	0.000	0.000	0.000	0.000
256	B	281	ALA	0	-0.028	-0.009	41.659	-0.125	-0.125	0.000	0.000	0.000	0.000
257	B	282	ARG	1	0.818	0.883	45.060	-6.581	-6.581	0.000	0.000	0.000	0.000
258	B	283	GLU	-1	-0.971	-0.979	41.291	7.067	7.067	0.000	0.000	0.000	0.000
259	B	284	ALA	0	-0.032	0.003	45.071	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	285	GLY	0	-0.002	0.004	46.461	-0.094	-0.094	0.000	0.000	0.000	0.000
261	B	286	SER	0	-0.084	-0.067	50.079	0.040	0.040	0.000	0.000	0.000	0.000
262	B	287	GLU	-1	-0.921	-0.956	52.720	5.679	5.679	0.000	0.000	0.000	0.000
263	B	288	GLY	0	-0.021	0.013	48.694	0.020	0.020	0.000	0.000	0.000	0.000
264	B	289	ARG	1	0.863	0.929	46.291	-6.472	-6.472	0.000	0.000	0.000	0.000
265	B	290	VAL	0	0.034	0.028	40.516	0.088	0.088	0.000	0.000	0.000	0.000
266	B	291	SER	0	0.024	-0.001	39.236	-0.045	-0.045	0.000	0.000	0.000	0.000
267	B	292	VAL	0	-0.056	-0.035	35.733	0.130	0.130	0.000	0.000	0.000	0.000
268	B	293	ASP	-1	-0.816	-0.906	33.672	8.271	8.271	0.000	0.000	0.000	0.000
269	B	294	GLY	0	0.008	-0.004	31.621	0.154	0.154	0.000	0.000	0.000	0.000
270	B	295	PHE	0	0.018	0.014	30.297	-0.242	-0.242	0.000	0.000	0.000	0.000
271	B	296	THR	0	-0.032	-0.007	25.799	0.401	0.401	0.000	0.000	0.000	0.000
272	B	297	VAL	0	0.026	-0.004	24.118	-0.288	-0.288	0.000	0.000	0.000	0.000
273	B	298	TRP	0	0.011	0.003	22.510	0.468	0.468	0.000	0.000	0.000	0.000
274	B	299	PHE	0	0.005	0.002	17.011	-0.345	-0.345	0.000	0.000	0.000	0.000
275	B	300	ASP	-1	-0.780	-0.851	22.480	11.524	11.524	0.000	0.000	0.000	0.000
276	B	301	VAL	0	-0.002	-0.017	19.984	0.054	0.054	0.000	0.000	0.000	0.000
277	B	302	SER	0	-0.023	-0.010	23.237	-0.035	-0.035	0.000	0.000	0.000	0.000
278	B	303	TYR	0	0.022	-0.026	24.722	0.254	0.254	0.000	0.000	0.000	0.000
279	B	304	GLY	0	0.016	0.031	26.486	-0.018	-0.018	0.000	0.000	0.000	0.000
280	B	305	ALA	0	-0.087	-0.048	29.863	-0.157	-0.157	0.000	0.000	0.000	0.000
281	B	306	HIS	0	-0.038	-0.019	25.756	-0.158	-0.158	0.000	0.000	0.000	0.000
282	B	307	THR	0	0.027	-0.016	25.431	-0.025	-0.025	0.000	0.000	0.000	0.000
283	B	308	LEU	0	-0.058	-0.003	17.765	0.043	0.043	0.000	0.000	0.000	0.000
284	B	309	SER	0	-0.002	-0.032	22.467	-0.040	-0.040	0.000	0.000	0.000	0.000
285	B	310	THR	0	-0.039	-0.029	18.615	0.286	0.286	0.000	0.000	0.000	0.000
286	B	311	SER	0	0.009	0.010	21.613	-0.108	-0.108	0.000	0.000	0.000	0.000
287	B	312	PRO	0	0.052	0.020	24.526	0.144	0.144	0.000	0.000	0.000	0.000
288	B	313	ARG	1	0.790	0.886	25.974	-9.144	-9.144	0.000	0.000	0.000	0.000
289	B	314	SER	0	-0.033	-0.004	23.724	-0.363	-0.363	0.000	0.000	0.000	0.000
290	B	315	PRO	0	-0.040	-0.026	21.934	0.097	0.097	0.000	0.000	0.000	0.000
291	B	316	SER	0	-0.056	-0.070	19.234	0.481	0.481	0.000	0.000	0.000	0.000
292	B	317	THR	0	0.032	0.009	16.158	0.496	0.496	0.000	0.000	0.000	0.000
293	B	318	HIS	0	0.006	-0.003	9.848	0.612	0.612	0.000	0.000	0.000	0.000
294	B	319	TRP	0	-0.022	-0.019	13.286	0.077	0.077	0.000	0.000	0.000	0.000
295	B	320	LYS	1	0.849	0.928	15.567	-15.364	-15.364	0.000	0.000	0.000	0.000
296	B	321	GLN	0	0.023	0.011	18.620	-0.547	-0.547	0.000	0.000	0.000	0.000
297	B	322	THR	0	-0.005	-0.004	20.034	0.509	0.509	0.000	0.000	0.000	0.000
298	B	323	THR	0	0.010	0.007	22.067	-0.557	-0.557	0.000	0.000	0.000	0.000
299	B	324	ILE	0	0.000	0.008	24.666	0.262	0.262	0.000	0.000	0.000	0.000
300	B	325	LEU	0	-0.013	-0.007	27.573	-0.363	-0.363	0.000	0.000	0.000	0.000
301	B	326	LEU	0	0.034	0.015	30.438	-0.013	-0.013	0.000	0.000	0.000	0.000
302	B	327	PRO	0	0.052	0.015	33.518	0.107	0.107	0.000	0.000	0.000	0.000
303	B	328	ARG	1	0.848	0.906	34.701	-7.982	-7.982	0.000	0.000	0.000	0.000
304	B	329	GLU	-1	-0.813	-0.892	36.160	7.576	7.576	0.000	0.000	0.000	0.000
305	B	330	ALA	0	0.007	0.006	37.941	-0.160	-0.160	0.000	0.000	0.000	0.000
306	B	331	ARG	1	0.861	0.918	32.367	-9.107	-9.107	0.000	0.000	0.000	0.000
307	B	332	ASN	0	-0.083	-0.047	37.418	-0.095	-0.095	0.000	0.000	0.000	0.000
308	B	333	GLU	-1	-0.959	-0.982	40.226	6.697	6.697	0.000	0.000	0.000	0.000
309	B	334	GLU	-1	-0.904	-0.947	41.143	6.989	6.989	0.000	0.000	0.000	0.000
310	B	335	LEU	0	-0.016	0.010	41.995	-0.119	-0.119	0.000	0.000	0.000	0.000
311	B	336	VAL	0	-0.011	0.010	39.378	-0.093	-0.093	0.000	0.000	0.000	0.000
312	B	337	SER	0	-0.008	-0.010	40.938	0.091	0.091	0.000	0.000	0.000	0.000
313	B	338	PHE	0	-0.059	-0.021	41.112	-0.088	-0.088	0.000	0.000	0.000	0.000
314	B	339	PRO	0	-0.020	0.009	45.442	0.022	0.022	0.000	0.000	0.000	0.000
315	B	340	VAL	0	0.085	0.041	47.134	0.118	0.118	0.000	0.000	0.000	0.000
316	B	341	GLU	-1	-0.891	-0.970	47.776	6.040	6.040	0.000	0.000	0.000	0.000
317	B	342	GLY	0	-0.009	0.005	45.347	0.045	0.045	0.000	0.000	0.000	0.000
318	B	343	GLY	0	0.010	-0.017	45.522	-0.109	-0.109	0.000	0.000	0.000	0.000
319	B	344	GLU	-1	-0.926	-0.963	43.481	6.585	6.585	0.000	0.000	0.000	0.000
320	B	345	LEU	0	-0.010	-0.005	37.350	-0.027	-0.027	0.000	0.000	0.000	0.000
321	B	346	GLY	0	0.048	0.034	39.410	0.108	0.108	0.000	0.000	0.000	0.000
322	B	347	VAL	0	-0.062	-0.037	33.943	-0.014	-0.014	0.000	0.000	0.000	0.000
323	B	348	GLU	-1	-0.813	-0.872	34.896	8.289	8.289	0.000	0.000	0.000	0.000
324	B	349	MET	0	-0.048	-0.023	28.447	0.187	0.187	0.000	0.000	0.000	0.000
325	B	350	HIS	0	-0.015	-0.031	29.807	0.203	0.203	0.000	0.000	0.000	0.000
326	B	351	ILE	0	-0.012	0.001	23.522	0.257	0.257	0.000	0.000	0.000	0.000
327	B	352	SER	0	-0.011	-0.024	25.615	0.111	0.111	0.000	0.000	0.000	0.000
328	B	353	ALA	0	0.013	0.015	22.700	0.393	0.393	0.000	0.000	0.000	0.000
329	B	354	SER	0	0.021	0.003	20.991	-0.406	-0.406	0.000	0.000	0.000	0.000
330	B	355	ASP	-1	-0.834	-0.907	20.046	15.601	15.601	0.000	0.000	0.000	0.000
331	B	356	LYS	1	0.936	0.946	22.958	-11.562	-11.562	0.000	0.000	0.000	0.000
332	B	357	THR	0	-0.105	-0.069	17.502	0.235	0.235	0.000	0.000	0.000	0.000
333	B	358	LEU	0	-0.019	-0.007	19.473	0.344	0.344	0.000	0.000	0.000	0.000
334	B	359	ARG	1	0.963	0.986	12.628	-21.487	-21.487	0.000	0.000	0.000	0.000
335	B	360	PHE	0	-0.055	-0.001	13.472	1.062	1.062	0.000	0.000	0.000	0.000
336	B	361	TYR	0	-0.045	-0.041	18.217	-0.503	-0.503	0.000	0.000	0.000	0.000
337	B	362	THR	0	0.015	0.017	20.703	0.425	0.425	0.000	0.000	0.000	0.000
338	B	363	ILE	0	-0.014	-0.015	22.692	-0.158	-0.158	0.000	0.000	0.000	0.000
339	B	364	GLU	-1	-0.924	-0.945	25.767	10.113	10.113	0.000	0.000	0.000	0.000
340	B	365	LEU	0	-0.029	-0.021	29.471	-0.011	-0.011	0.000	0.000	0.000	0.000
341	B	366	GLU	-1	-0.851	-0.902	32.365	7.747	7.747	0.000	0.000	0.000	0.000
342	B	367	LEU	0	-0.008	-0.004	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	368	LYS	1	0.754	0.857	38.181	-7.978	-7.978	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)